###################### ## drug-like filter ## ###################### #Lipinski's violations max_lipinski = None #filter by molecular weight inf_mw = 100 sup_mw = 600 #Sum of hydrogen bond donors and acceptors inf_hb = None sup_hb = None #hydrogen bond donors inf_hbd = 0 sup_hbd = 7 #hydrogen bond acceptors inf_hba = 0 sup_hba = 12 #heavy atoms inf_hva = None sup_hva = None #number of rotable bonds inf_nbb = 0 sup_nbb = 11 #number of rigid bonds inf_nrb = 0 sup_nrb = 30 #number of rings inf_nc = 0 sup_nc = 6 #size of the largest ring max_ring = 18 #Polar Surface Area inf_psa = 0.0 sup_psa = 180.0 #LogP inf_logp = -3 sup_logp = 6 #LogD inf_logd = None sup_logd = None #number of formal charges inf_cf = 0 sup_cf = 4 #sum of formal charges inf_sc = -4 sup_sc = 4 #number of stereocenters inf_ch = None sup_ch = None #ratio carbons / heteroatoms inf_c = 3 #minimum number of carbon atoms sup_c = 35 #maximum number of carbon atoms inf_h = 1 #minimum number of heteroatoms sup_h = 15 #maximum number of heteroatoms inf_r = 0.0 #minimum ratio sup_r = 1.1 #maximum ratio